Chlorine in PDB 5olz: Structure of the A2A-STAR2-BRIL562-Compound 4E Complex at 1.9A Obtained From Bespoke Co-Crystallisation Experiments.

The structure of Structure of the A2A-STAR2-BRIL562-Compound 4E Complex at 1.9A Obtained From Bespoke Co-Crystallisation Experiments., PDB code: 5olz was solved by P.Rucktooa, R.K.Y.Cheng, E.Segala, T.Geng, J.C.Errey, G.A.Brown, R.Cooke, F.H.Marshall, A.S.Dore, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	33.71 / 1.90
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	39.369, 179.247, 140.066, 90.00, 90.00, 90.00
R / Rfree (%)	17.3 / 19.6

The structure of Structure of the A2A-STAR2-BRIL562-Compound 4E Complex at 1.9A Obtained From Bespoke Co-Crystallisation Experiments. also contains other interesting chemical elements:

Sodium

(Na)

1 atom

The binding sites of Chlorine atom in the Structure of the A2A-STAR2-BRIL562-Compound 4E Complex at 1.9A Obtained From Bespoke Co-Crystallisation Experiments. (pdb code 5olz). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Structure of the A2A-STAR2-BRIL562-Compound 4E Complex at 1.9A Obtained From Bespoke Co-Crystallisation Experiments., PDB code: 5olz:

Chlorine binding site 1 out of 1 in the Structure of the A2A-STAR2-BRIL562-Compound 4E Complex at 1.9A Obtained From Bespoke Co-Crystallisation Experiments.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of the A2A-STAR2-BRIL562-Compound 4E Complex at 1.9A Obtained From Bespoke Co-Crystallisation Experiments. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1201 b:20.4 occ:1.00 CL1 A:T4E1201 0.0 20.4 1.0 C9 A:T4E1201 1.8 19.5 1.0 C8 A:T4E1201 2.7 18.5 1.0 C10 A:T4E1201 2.8 17.7 1.0 O1 A:T4E1201 3.0 20.0 1.0 NE2 A:HIS278 3.3 23.9 1.0 CH2 A:TRP246 3.6 18.9 1.0 CD2 A:HIS278 3.7 24.9 1.0 CZ3 A:TRP246 3.7 17.1 1.0 CD1 A:LEU249 3.8 21.1 1.0 CB A:ALA277 3.8 18.1 1.0 CG2 A:ILE274 4.0 18.6 1.0 C7 A:T4E1201 4.0 20.2 1.0 C11 A:T4E1201 4.1 18.3 1.0 CG2 A:VAL84 4.1 15.9 1.0 CE1 A:HIS278 4.2 24.5 1.0 O A:ILE274 4.2 21.4 1.0 CA A:ILE274 4.5 18.5 1.0 C12 A:T4E1201 4.5 20.6 1.0 CB A:ILE274 4.6 23.1 1.0 CG A:HIS278 4.7 23.8 1.0 CG1 A:ILE274 4.7 22.7 1.0 CZ2 A:TRP246 4.7 20.3 1.0 C18 A:T4E1201 4.8 19.7 1.0 CE3 A:TRP246 4.8 16.4 1.0 C A:ILE274 4.8 21.3 1.0 CG1 A:VAL84 4.8 17.0 1.0 ND1 A:HIS278 4.9 23.5 1.0 C17 A:T4E1201 4.9 19.8 1.0

P.Rucktooa, R.K.Y.Cheng, E.Segala, T.Geng, J.C.Errey, G.A.Brown, R.M.Cooke, F.H.Marshall, A.S.Dore. Towards High Throughput Gpcr Crystallography: in Meso Soaking of Adenosine A2A Receptor Crystals. Sci Rep V. 8 41 2018.
ISSN: ESSN 2045-2322
PubMed: 29311713
DOI: 10.1038/S41598-017-18570-W